Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Multigraining: an algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems.

Markus Christen1, Wilfred F van Gunsteren

  • 1Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Zürich, CH-8093 Zürich, Switzerland.

The Journal of Chemical Physics
|May 6, 2006
PubMed
Summary

This study introduces a hybrid simulation method combining fine-grained and coarse-grained approaches. This technique allows for enhanced sampling at the fine-grained level by coupling simulations with varying parameters.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

A Structural Ensemble of Hen Egg-White Lysozyme in Aqueous Solution Based on 2043 NMR NOE, <sup>3</sup><i>J</i>-Coupling and <i>S</i><sup>2</sup> Order-Parameter Data.

The journal of physical chemistry. B·2025
Same author

AI, digital twins, and healthcare utilization behaviour: evidence from a Swiss population survey.

BMC health services research·2025
Same author

Use of Measured Residual Dipolar Couplings to Calculate Residual Dipolar Couplings for a Protein Structure: A Case Study Using Hen Egg-White Lysozyme.

Journal of chemical information and modeling·2025
Same author

A consensus statement on the use of digital twins in medicine.

NPJ digital medicine·2025
Same author

Correction to "Molecular Structure Refinement of a β-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs".

The journal of physical chemistry. B·2025
Same author

Correction to "Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach".

Journal of chemical information and modeling·2025

Area of Science:

  • Computational chemistry
  • Materials science
  • Molecular dynamics

Background:

  • Molecular simulations are crucial for understanding material properties.
  • Bridging the gap between atomistic detail and large-scale behavior remains a challenge.
  • Existing methods often require significant computational resources.

Purpose of the Study:

  • To develop a novel method for combining fine-grained and coarse-grained simulations.
  • To enable efficient exploration of complex molecular systems.
  • To improve the accuracy and applicability of molecular dynamics simulations.

Main Methods:

  • A hybrid simulation approach is presented, integrating fine-grained and coarse-grained particle descriptions.
  • A grain-level parameter (lambda) controls the contribution of each simulation level.

Related Experiment Videos

  • Replica-exchange molecular dynamics is employed to couple simulations at different lambda values.

    • Main Results:

    • The method successfully combines different simulation granularities.
    • Parameter lambda allows seamless transition from fully fine-grained to coarse-grained simulations.
    • Coupled simulations facilitate enhanced sampling at the fine-grained level.

    Conclusions:

    • The proposed hybrid simulation method offers a versatile tool for molecular modeling.
    • This approach enhances computational efficiency while maintaining accuracy.
    • It opens new avenues for studying large and complex molecular systems.